Combined DFT and XPS investigation of iodine anions adsorption on the sulfur terminated (001) chalcopyrite surface

Li, Kui; Zhao, Yaolin; Zhang, Peng; He, Chaohui; Deng, Jia; Ding, Shi‐Jin; Shi, Wei‐Qun

doi:10.1016/j.apsusc.2016.08.095

Cited by 80 publications

(43 citation statements)

References 58 publications

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“…The results show that all the adsorptions are exothermic because all the values in Table 5 are negative. In addition, the adsorption energy of R-COOH-Fe is the largest (absolute value), indicating that this configuration is the most thermodynamically preferred [43], and is in good agreement with the length analysis above. Table 5 shows the Mulliken bond populations of the interaction between cysteine and pyrite (1 0 0) surface.…”

Section: Adsorption Energiessupporting

confidence: 73%

“…Figure 5a-d shows PDOS of the interactions between S 3p and Fe 3d, between N 2p and Fe 3d, between =O 2p and Fe 3d, and between -O 2p and Fe 3d in pyrite (1 0 0) surface, respectively. It can be found that a substantial overlap occurred approximately at −8 to −2eV, while anti-bonding in the range of 0-1 eV is very weak, which resulted in the strong bonding interaction between cysteine and Fe site of pyrite (1 0 0) surface [43]. The curves of =O-Fe and -O-Fe shift down to lower energies compared with N-Fe and S-Fe, and it can be because of more electrons transfer to Fe atom when the =O or -O atom adsorbs on the Fe site compared to the N or S atom [24].…”

Section: Adsorption Energiesmentioning

confidence: 99%

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Combined DFT and XPS Investigation of Cysteine Adsorption on the Pyrite (1 0 0) Surface

et al. 2018

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Abstract:The adsorption of cysteine on the pyrite (1 0 0) surface was evaluated by using first-principles-based density functional theory (DFT) and X-ray photoelectron spectroscopy (XPS) measurements. The frontier orbitals analyses indicate that the interaction of cysteine and pyrite mainly occurs between HOMO of cysteine and LUMO of pyrite. The adsorption energy calculation shows that the configuration of the -OH of -COOH adsorbed on the Fe site is the thermodynamically preferred adsorption configuration, and it is the strongest ionic bond according to the Mulliken bond populations. As for Fe site mode, the electrons are found transferred from cysteine to Fe of pyrite (1 0 0) surface, while there is little or no electron transfer for S site mode. Projected density of states (PDOS) is analyzed further in order to clarify the interaction mechanism between cysteine and the pyrite (1 0 0) surface. After that, the presence of cysteine adsorption on the pyrite (1 0 0) surface is indicated by the qualitative results of the XPS spectra. This study provides an alternative way to enhance the knowledge of microbe-mineral interactions and find a route to improve the rate of bioleaching.

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Section: Adsorption Energiessupporting

confidence: 73%

Section: Adsorption Energiesmentioning

confidence: 99%

Combined DFT and XPS Investigation of Cysteine Adsorption on the Pyrite (1 0 0) Surface

et al. 2018

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“…9d), two peaks of I 3À 3d 3/2 (at 630.1 eV) and I 3À 3d 5/2 (at 618.6 eV) appeared. 47,48 Fig. 9b shows that the peaks of Bi 4f 7/2 and Bi 4f 5/2 in BiZnAl-LDH at 158.3 eV 163.6 eV transformed to the peaks of Bi 4f 7/2 and Bi 4f 5/2 in BiZnAl-LDH-I at 158.7 eV and 163.9 eV, respectively.…”

Section: Iodine Adsorption Studiesmentioning

confidence: 98%

High iodine adsorption performances under off-gas conditions by bismuth-modified ZnAl-LDH layered double hydroxide

2020

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“…Furthermore, we compared the amounts of I atom adsorbed on the CXTS surface by XPS 57 – 60 (see Fig. S6 in the Supplementary Information and Fig.…”

Section: Resultsmentioning

confidence: 99%

Element substitution of kesterite Cu2ZnSnS4 for efficient counter electrode of dye-sensitized solar cells

Lü

Yang

et al. 2018

Sci Rep

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Development of cost-effective counter electrode (CE) materials is a key issue for practical applications of photoelectrochemical solar energy conversion. Kesterite Cu2ZnSnS4 (CZTS) has been recognized as a potential CE material, but its electrocatalytic activity is still insufficient for the recovery of I−/I3− electrolyte in dye-sensitized solar cells (DSSCs). Herein, we attempt to enhance the electrocatalytic activity of kesterite CZTS through element substitution of Zn2+ by Co2+ and Ni2+ cations, considering their high catalytic activity, as well as their similar atomic radius and electron configuration with Zn2+. The Cu2CoSnS4 (CCTS) and Cu2NiSnS4 (CNTS) CEs exhibit smaller charge-transfer resistance and reasonable power conversion efficiency (PCE) (CCTS, 8.3%; CNTS, 8.2%), comparable to that of Pt (8.3%). In contrast, the CZTS-based DSSCs only generate a PCE of 7.9%. Density functional theory calculation indicate that the enhanced catalytic performance is associated to the adsorption and desorption energy of iodine atom on the Co2+ and Ni2+. In addition, the stability of CCTS and CNTS CEs toward electrolyte is also significantly improved as evidenced by X-ray photoelectron spectroscopy and electrochemical impedance spectroscopy characterizations. These results thus suggest the effectiveness of the element substitution strategy for developing high-performance CE from the developed materials, particularly for multicomponent compounds.

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Combined DFT and XPS investigation of iodine anions adsorption on the sulfur terminated (001) chalcopyrite surface

Cited by 80 publications

References 58 publications

Combined DFT and XPS Investigation of Cysteine Adsorption on the Pyrite (1 0 0) Surface

Combined DFT and XPS Investigation of Cysteine Adsorption on the Pyrite (1 0 0) Surface

High iodine adsorption performances under off-gas conditions by bismuth-modified ZnAl-LDH layered double hydroxide

Element substitution of kesterite Cu2ZnSnS4 for efficient counter electrode of dye-sensitized solar cells

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